2-chloro-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide

C15H13Cl2N3O3 — CID 2855208

IUPAC2-chloro-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide
SMILESO=C(NCCNc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1Cl
InChIInChI=1S/C15H13Cl2N3O3/c16-10-5-6-13(14(9-10)20(22)23)18-7-8-19-15(21)11-3-1-2-4-12(11)17/h1-6,9,18H,7-8H2,(H,19,21)
InChIKeyXSDDCRBBITUJHM-UHFFFAOYSA-N
MW354.19 g/mol
LogP3.74
Rot. Bonds6

About 2-chloro-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide

2-chloro-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide (PubChem CID 2855208) has the molecular formula C15H13Cl2N3O3 and a molecular weight of 354.19 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide
PubChem CID2855208
Molecular FormulaC15H13Cl2N3O3
Molecular Weight354.19 g/mol
Exact Mass353.03
IUPAC Name2-chloro-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide
SMILESO=C(NCCNc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1Cl
InChIInChI=1S/C15H13Cl2N3O3/c16-10-5-6-13(14(9-10)20(22)23)18-7-8-19-15(21)11-3-1-2-4-12(11)17/h1-6,9,18H,7-8H2,(H,19,21)
InChIKeyXSDDCRBBITUJHM-UHFFFAOYSA-N
XLogP3.74
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide
CID 2883234
N-[3-(4-chloro-2-nitroanilino)propyl]-2-methylbenzamide
CID 2952575
3-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide
CID 2855407
1-[2-(4-chloro-2-nitroanilino)ethyl]-3-methylurea
CID 122153061
2,4-dichloro-N-[2-[(2-chlorobenzoyl)amino]ethyl]benzamide
CID 46433349
2-[2-(4-chloro-2-nitroanilino)ethylamino]ethanol;hydrochloride
CID 172885968
4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742
2,4-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide
CID 46655559
4-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119500583
5-fluoro-2-methyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 36937734
3-chloro-2-[(4-chloro-2-nitroanilino)methyl]phenol
CID 114317991
5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide
CID 55101050

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide (CID 2855208) is 2-chloro-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide is O=C(NCCNc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide?
The InChIKey is XSDDCRBBITUJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3O3/c16-10-5-6-13(14(9-10)20(22)23)18-7-8-19-15(21)11-3-1-2-4-12(11)17/h1-6,9,18H,7-8H2,(H,19,21).
What are the key properties of 2-chloro-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide?
2-chloro-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide has a molecular weight of 354.19 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 2855208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).